The quantum dynamics of the reactions N+H<sub>2</sub>(HD,D<sub>2</sub>) and their vibrational excitation effect

Zhang, Jing; Gao, Shoubao; Song, Yuzhi; Meng, Qingtian

doi:10.1002/qua.24838

Cited by 7 publications

(3 citation statements)

References 51 publications

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“…Study on S( 3 P) + HD verified that the CS approximation is effective for the direct abstraction reaction. Very recent study on N + H 2 (HD,D 2 ) demonstrated that the cheaper CS approximation has done well for this reactive system. In the wave packet calculations on the nonadiabatic O( 3 P) + HF reaction with direct and rather fast dynamics, the CS approximation showed a good agreement with the CC calculation in computing both the total and the state‐to‐state integral cross sections.…”

Section: Introductionmentioning

confidence: 85%

The validities of centrifugal sudden approximations in chemical reaction dynamics

Chu

Liang

et al. 2015

Int J of Quantum Chemistry

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In this review article, we discuss and analyze the validities of centrifugal sudden (CS) approximations in chemical reactions, with emphasis on the recent progress in the comparison studies of close-coupling and CS approximations in chemical dynamics both adiabatically and nonadiabatically. All these relevant studies are performed using the time-dependent wave packet approach, focusing on several typical and benchmark chemical reactions, for example, the triatomic adiabatic ionmolecule reactions of Ne

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Section: Introductionmentioning

confidence: 85%

The validities of centrifugal sudden approximations in chemical reaction dynamics

Chu

Liang

et al. 2015

Int J of Quantum Chemistry

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“…[22,23] Due to the abundance of D (deuterium) in nature, a great deal of research related to the isotopic reaction systems has been done, which revealed some pronounced isotope effects on the scalar and vector properties of certain elementary reactions. [24][25][26][27] To the best of our knowledge, little research has been done in O( 3 P) + H + 2 → OH + + H and → OH + H + isotopic reactions. In this study, we carry out the QCT calculations to investigate the isotope effects of these reactions.…”

Section: Introductionmentioning

confidence: 99%

Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H2+→OH++H and O(3P)+H2+→OH+H+ in ground state 1²A″ and first excited 1²A′ potential energy surfaces*

Zhao¹,

Xu²,

Zhang³

et al. 2020

Chinese Phys. B

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We carry out quantum scattering dynamics and quasi-classical trajectory (QCT) calculations for the O + H 2 + reactive collision in the ground (12A″) and first excited (12A′) potential energy surface. We calculate the reaction probabilities of O + H 2 + ( v = 0 , j = 0 ) → OH + + H and O + H 2 + ( v = 0 , j = 0 ) → OH + H + reaction for total angular momentum J = 0. The results calculated by QCT are consistent with those from quantum mechanical wave packet. Using the QCT method, we generate in the center-of-mass frame the product state-resolved integral cross-sections (ICSs); two commonly used generalized polarization-dependent differential cross-sections (PDDCSs), (2π/σ)(dσ 00/dω t), (2π/σ)(dσ 20/dω t); and three angular distributions of the product rotational vectors, P(θ r), P(ϕ r), and P(θ r, ϕ r). We discuss the influence on the scalar and vector properties of the potential energy surface, the collision energy, and the isotope mass. Since there are deep potential wells in these two potential energy surfaces, their kinetic characteristics are similar to each other and the isotopic effect is not obvious. However, the well depths and configurations of the two potential energy surfaces are different, so the effects of isotopic substitution on the integral cross-section and the rotational polarization of product are different.

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“…They found that the properties of the C( 1 D) + H 2 and its isotopic variants seem with the features of an insertion mechanism. Zhang et al [12] investigated the N + H 2 reaction and its isotopic variants through the time-dependent quantum wave packet method with the split operator scheme. In their work, the reaction probabilities, ICSs, branching ratio of the ICSs, and vibrational excitation effect of H 2 , HD, and D 2 diatomic molecules were calculated.…”

Section: Introductionmentioning

confidence: 99%

Examining the isotope effect on CH decay and H exchange reactions: H(²S) + CH(D/T)(²Π)

Zhang¹,

Liu²,

Song³

et al. 2020

Phys. Scr.

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The influence of the isotope substitution on the H + CH(D, T) reactions is analyzed in detail by the method of quasi-classical trajectory on the CH 2 ( X ˜ 3 A ″ ) potential energy surface. By calculating the integral cross sections (ICSs), rate constants, and product vibrational and rotational state resolved ICSs, we find that when the isotope substitution effect promotes the R1 (CH decay) reaction, it can inhibit the R2 (H exchange) reaction. The analysis of differential cross sections (DCSs) indicates that H + CH(D/T) for R1 reaction is dominated by indirect reaction mechanism in the lower collision energy region, and governed by direct reaction mechanism in the high collision energy region. Finally, the calculated distributions of P(θ r ) and P(ϕ r ) show that the product rotational angular momentum j ′ is slightly oriented along the positive y-axis for R1 reaction, but for R2 reaction, there are no clear peak structures, so the polarization is not significant.

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The quantum dynamics of the reactions N+H₂(HD,D₂) and their vibrational excitation effect

Cited by 7 publications

References 51 publications

The validities of centrifugal sudden approximations in chemical reaction dynamics

The validities of centrifugal sudden approximations in chemical reaction dynamics

Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H2+→OH++H and O(3P)+H2+→OH+H+ in ground state 1²A″ and first excited 1²A′ potential energy surfaces*

Examining the isotope effect on CH decay and H exchange reactions: H(²S) + CH(D/T)(²Π)

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The quantum dynamics of the reactions N+H2(HD,D2) and their vibrational excitation effect

Cited by 7 publications

References 51 publications

The validities of centrifugal sudden approximations in chemical reaction dynamics

The validities of centrifugal sudden approximations in chemical reaction dynamics

Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H2+→OH++H and O(3P)+H2+→OH+H+ in ground state 12A″ and first excited 12A′ potential energy surfaces*

Examining the isotope effect on CH decay and H exchange reactions: H(2S) + CH(D/T)(2Π)

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The quantum dynamics of the reactions N+H₂(HD,D₂) and their vibrational excitation effect

Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H2+→OH++H and O(3P)+H2+→OH+H+ in ground state 1²A″ and first excited 1²A′ potential energy surfaces*

Examining the isotope effect on CH decay and H exchange reactions: H(²S) + CH(D/T)(²Π)